methyl 6-(3-naphthalen-2-yl-2-phenylbenzimidazol-5-yl)oxyhexanoate

C30H28N2O3 — CID 67363612

IUPACmethyl 6-(3-naphthalen-2-yl-2-phenylbenzimidazol-5-yl)oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3ccc4ccccc4c3)c2c1
InChIInChI=1S/C30H28N2O3/c1-34-29(33)14-6-3-9-19-35-26-17-18-27-28(21-26)32(30(31-27)23-11-4-2-5-12-23)25-16-15-22-10-7-8-13-24(22)20-25/h2,4-5,7-8,10-13,15-18,20-21H,3,6,9,14,19H2,1H3
InChIKeyZAEMYEUMUSPFSG-UHFFFAOYSA-N
MW464.57 g/mol
LogP6.96
Rot. Bonds9

About methyl 6-(3-naphthalen-2-yl-2-phenylbenzimidazol-5-yl)oxyhexanoate

methyl 6-(3-naphthalen-2-yl-2-phenylbenzimidazol-5-yl)oxyhexanoate (PubChem CID 67363612) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is methyl 6-(3-naphthalen-2-yl-2-phenylbenzimidazol-5-yl)oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-(3-naphthalen-2-yl-2-phenylbenzimidazol-5-yl)oxyhexanoate
PubChem CID67363612
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC Namemethyl 6-(3-naphthalen-2-yl-2-phenylbenzimidazol-5-yl)oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3ccc4ccccc4c3)c2c1
InChIInChI=1S/C30H28N2O3/c1-34-29(33)14-6-3-9-19-35-26-17-18-27-28(21-26)32(30(31-27)23-11-4-2-5-12-23)25-16-15-22-10-7-8-13-24(22)20-25/h2,4-5,7-8,10-13,15-18,20-21H,3,6,9,14,19H2,1H3
InChIKeyZAEMYEUMUSPFSG-UHFFFAOYSA-N
XLogP6.96
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-naphthalen-2-yl-2-phenylbenzimidazol-5-yl)oxyhexanoate?
The IUPAC name of methyl 6-(3-naphthalen-2-yl-2-phenylbenzimidazol-5-yl)oxyhexanoate (CID 67363612) is methyl 6-(3-naphthalen-2-yl-2-phenylbenzimidazol-5-yl)oxyhexanoate.
What is the SMILES notation for methyl 6-(3-naphthalen-2-yl-2-phenylbenzimidazol-5-yl)oxyhexanoate?
The canonical SMILES for methyl 6-(3-naphthalen-2-yl-2-phenylbenzimidazol-5-yl)oxyhexanoate is COC(=O)CCCCCOc1ccc2nc(-c3ccccc3)n(-c3ccc4ccccc4c3)c2c1.
What is the InChIKey of methyl 6-(3-naphthalen-2-yl-2-phenylbenzimidazol-5-yl)oxyhexanoate?
The InChIKey is ZAEMYEUMUSPFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3/c1-34-29(33)14-6-3-9-19-35-26-17-18-27-28(21-26)32(30(31-27)23-11-4-2-5-12-23)25-16-15-22-10-7-8-13-24(22)20-25/h2,4-5,7-8,10-13,15-18,20-21H,3,6,9,14,19H2,1H3.
What are the key properties of methyl 6-(3-naphthalen-2-yl-2-phenylbenzimidazol-5-yl)oxyhexanoate?
methyl 6-(3-naphthalen-2-yl-2-phenylbenzimidazol-5-yl)oxyhexanoate has a molecular weight of 464.57 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-naphthalen-2-yl-2-phenylbenzimidazol-5-yl)oxyhexanoate is sourced from PubChem (CID 67363612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).